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The routes of association of (hydro)oxo centers on iron hydroxide at the water oxidation process: DFT predictions. / Shubin, Aleksandr A.; Ruzankin, Sergey Ph; Zilberberg, Igor L. и др.
в: Chemical Physics Letters, Том 619, 05.01.2015, стр. 126-132.Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
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TY - JOUR
T1 - The routes of association of (hydro)oxo centers on iron hydroxide at the water oxidation process: DFT predictions
AU - Shubin, Aleksandr A.
AU - Ruzankin, Sergey Ph
AU - Zilberberg, Igor L.
AU - Taran, Oxana P.
AU - Parmon, Valentin N.
PY - 2015/1/5
Y1 - 2015/1/5
N2 - The formation of the O-O bond in the water oxidation catalyzed by the iron hydroxides was modeled with the Fe4O4(OH)4 and Fe2O2(OH)4 complexes by means of the density functional theory. Consideration of the local minima and transition states for various routes of the association of oxo- and hydroxo-centers reveals a determinative role of the oxyl radical center FeIII - O•- in facilitating this process. The preferable scenario comprises two steps: (1) the abstraction of the electron and proton from the initial complex leaving behind a ferryl FeO group, and (2) the incorporation of ferryl oxygen into the tetramer edge to form peroxo group.
AB - The formation of the O-O bond in the water oxidation catalyzed by the iron hydroxides was modeled with the Fe4O4(OH)4 and Fe2O2(OH)4 complexes by means of the density functional theory. Consideration of the local minima and transition states for various routes of the association of oxo- and hydroxo-centers reveals a determinative role of the oxyl radical center FeIII - O•- in facilitating this process. The preferable scenario comprises two steps: (1) the abstraction of the electron and proton from the initial complex leaving behind a ferryl FeO group, and (2) the incorporation of ferryl oxygen into the tetramer edge to form peroxo group.
UR - http://www.scopus.com/inward/record.url?scp=84916919857&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2014.11.061
DO - 10.1016/j.cplett.2014.11.061
M3 - Article
AN - SCOPUS:84916919857
VL - 619
SP - 126
EP - 132
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
ER -
ID: 25403324